4D-QSAR analysis of a series of antifungal p450 inhibitors and 3D-pharmacophore comparisons as a function of alignment

A training set of 55 antifungal p450 analogue inhibitors was used to construct receptor-independent four-dimensional quantitative structure-activity relationship (RI 4D-QSAR) models. Ten different alignments were used to build the models, and one alignment yields a significantly better model than the other alignments. Two different methodologies were used to measure the similarity of the best 4D-QSAR models of each alignment. One method compares the residual of fit between pairs of models using the cross-correlation coefficient of their residuals of fit as a similarity measure. The other method compares the spatial distributions of the IPE types (3D-pharmacophores) of pairs of 4D-QSAR models from different alignments. Optimum models from several different alignments have nearly the same correlation coefficients, r(2), and cross-validation correlation coefficients, xv-r(2), yet the 3D-pharmacophores of these models are very different from one another. The highest 3D-pharmacophore similarity correlation coefficient between any pair of 4D-QSAR models from the 10 alignments considered is only 0.216. However, the best 4D-QSAR models of each alignment do contain some proximate common pharmacorphore sites. A test set of 10 compounds was used to validate the predictivity of the best 4D-QSAR models of each alignment. The "best" model from the 10 alignments has the highest predictivity. The inferred active sites mapped out by the 4D-QSAR models suggest that hydrogen bond interactions are not prevalent when this class of P450 analogue inhibitors binds to the receptor active site. This feature of the 4D-QSAR models is in agreement with the crystal structure results that indicate no ligand-receptor hydrogen bonds are formed.     

Palladium‐catalyzed amination with benzophenone imine as a new,safe and practical alternative to nitration for the synthesis of 7‐amino‐2,1,3‐benzothiadiazoles

Palladium‐catalyzed amination of 7‐bromo‐4‐methyl‐2,1,3‐benzothiadiazole ( 7 ) with benzophenone imine as an ammonia equivalent is described as a new, safe and practical alternative to nitration for the synthesis of 7‐amino‐4‐methyl‐2,1,3‐benzothiadiazole ( 1 ) in high yield. This methodology was successfully scaled‐up in the pilot plant on 14.0‐kg scale of 7 and was also utilized for the synthesis of 7‐amino‐4,6‐dimethyl‐2,1,3‐ben‐zothiadiazole ( 12 ) by the amination of 7‐bromo‐4,6‐dimethyl‐2,1,3‐benzothiadiazole ( 10 ).     

细胞动力学研究VIII.Na2SeO3对黑根菌作用特征

The Characteristics of the action of Na2SeO3 on Rhizopus nigrocans has been studied by means of microcalorimetry, the relationship between growth rate constants and the concentration of Na2SeO3 is
k=0.03608exp[-0.003608(c+8.60)2]
It was found that Na2SeO3 of low concentration has promoting action on the growth of Rhizopus nigrocans cells, and high concentration of Na2SeO3 has inhibitory action. The study has provided a lot of information on the bioaffect of selenium and the research of toxicology.     

Study of Six Polycyclic Aromatic Hydrocarbons by Chemical Deoxygenation Microemulsion-Stabilized Room Temperature Phosphorimetry

Six polycyclic aromatic hydrocarbons (PAHs) are studied by chemical deoxygenation microemulsion-stabilized room temperature phosphorimetry with sodium sulfite as an oxygen scavenger and thallous nitrate as a heavy atom perturber in sodium dodecyl sulfate medium. Several factors influencing room temperature phosphorescence such as the concentration of sodium dodecyl sulfate, the heavy atom concentration, the pH, and the concentration of sodium sulfite are discussed and the quenching effect of NO₂⁻on room temperature phosphorimetry of PAHs was compared in the microemulsion and micelle media.     

我国粘度计量工作中存在的问题

指出我国粘度计量工作中存在的一些问题，在修订粘度计检定规程，规范标准粘度的名称和有效期以及加强对粘度计检定工作的管理等方面的出了建议，强调了在标准粘度液证书中应给出不同温度下的运动粘度和粘度值，以满足粘度计检定工作的需要。     

Effect of Ce<Superscript>3+</Superscript> on spectral characteristic of D1/D2/Cytb559 complex from spinach

It was studied by spectroscopy that PSII reaction center complex consisting of three polypeptides, D₁, D₂ and Cytb559, were purified from PSII particle of CeCl₃ treated spinach. The results of the experiment show that Ce³⁺ could improve the growth of spinach, and accelerate electron transport of PSII particles. Of chl-a of UV-Vis spectrum of D1/D2/Cytb559 complex, Soret band was blue-shifted by 3 nm and Q band by 2 nm, respectively, and the fluorescence emission peak was blue-shifted by 5 nm in CeCl₃-treated spinach compared with the one in control. By the extended X-ray absorption fine structure (EXAFS) spectroscopy methods, it has been found that Ce³⁺ is coordinated with 8 nitrogen atoms in the first coordination shell with Ce-N bond length of 0.253 nm, and Ce³⁺ with 6 oxygen atoms in the second coordination shell with Ce-O bond length of 0.32 nm. However, the secondary structure of D1/D2/Cytb559 complex by circular dichroism (CD) spectroscopy has no significant change after CeCl₃ treated. It might be that Ce³⁺ binds to porphyrin rings of chlorophyll and oxygen of amino acid residue of polypeptide in D1/D2/Cytb559 complex, and then accelerates the primary reaction of PSII, intensifies function of P680⁺ primary electron donor of D1/D2/Cytb559, but there is little change in conformation of PSII reaction center complex.     

与时俱进，不断开创物理化学课程建设新局面

As a necessary basic theory course for undergraduates majoring in chemistry, materials, pharmacy, chemical engineering, and biology, physical chemistry plays an important role in cultivating talents to meet the needs of social and economic development. Over the years, the teaching team of physical chemistry of East China University of Science and Technology has carried out the curriculum reform and innovation persistently based on "Team building as the foundation, resource building as the root, mode innovation as the soul, ability training as the origin". This paper will summarize our thinking and experience in striving for the first-class course from the aspects of first-class team construction, first-class resource construction, teaching connotation innovation, teaching mode exploration, and extract the experience that can be used as reference by teaching peers.     

高频超声中带退化记忆项的MGT方程解的衰减估计北大核心CSCD

研究了高频超声应用中带无穷退化记忆项的Moore-Gibson-Thompson方程τu_(ttt)+α(x)u_(tt)-c^(2)Δu-bΔu_(t)+∫^(∞)_(0)g(s)div[a(x)▽u(t-s)]ds=0解的适定性和衰减速率,其中非负函数a(x)和α(x)是可退化的并满足a(x)+α(x)≥δ>0.该系统是由黏性热松弛流体中波传播模型的线性化而得到的.通过使用Faedo-Galerkin逼近和能量估计,证明了解的适定性.在适当的假设下,通过构造适当的李雅普诺夫泛函,建立了能量的指数或一般衰减结果.     

随机环境中带移民分枝过程的Cramér大偏差展式北大核心CSCD

本文考虑独立同分布的随机环境中带移民的分枝过程(Z_(n)).基于(Z_(n))的结构,利用测度变换技巧,并借助随机游动的相关结果,我们得到关于logZ_(n)的Cramer型大偏差展式.     

Generalized Lagrangian Duality in Set-valued Vector Optimization via Abstract Subdifferential

In this paper, we investigate dual problems for nonconvex set-valued vector optimization via abstract subdifferential. We first introduce a generalized augmented Lagrangian function induced by a coupling vector-valued function for set-valued vector optimization problem and construct related set-valued dual map and dual optimization problem on the basic of weak efficiency, which used by the concepts of supremum and infimum of a set. We then establish the weak and strong duality results under this...